[CP2K-user] [CP2K:19940] help: Full_kinetic not available for semi-empirical methods

[Alex Lyu]

Hi JH,
Thanks for your advice! I will try this and see how it goes!

Stefani

On Wednesday, February 21, 2024 at 9:16:52 AM UTC Jürg Hutter wrote:

> Hi
>
> I trust that you have checked your input geometry and box sizes and that
> this is not the cause of the convergences problems.
>
> Why are you using LSD for a system with even number of electrons? Do you
> expect a complicated spin state?
>
> The main source of problems is most likely the electrostatic terms in PBC 
> with the
> PM6 Hamiltonian. There are two options 1) a cutoff and long range 
> correction and
> 2) a multipole Ewald method. You should only choose one, don't mix them.
> This code is rather old and is not used often (most people use TB for such 
> systems). The algorithms need a careful selection of rather many parameters.
> I would suggest to start testing with a smaller, simpler system and find a 
> set
> of parameters that you can trust.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Alex 
> Lyu <stefani.a... at gmail.com>
> Sent: Tuesday, February 20, 2024 7:26 PM
> To: cp2k
> Subject: Re: [CP2K:19935] help: Full_kinetic not available for 
> semi-empirical methods
>
> Hi JH,
>
> Thank you, I have just noticed your reply. Since then I have started PM6 
> semi empirical method but the SCF is not converging... not sure what I can 
> change?
> I have tried changing the minimiser, preconditioner, extrapolation, 
> scf_guess etc but nothing is working right now.
> On Monday, January 22, 2024 at 1:08:51 PM UTC Jürg Hutter wrote:
> Hi
>
> without further information this question cannot be answered.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Alexandria Setiono <stefani.a... at gmail.com>
> Sent: Wednesday, January 17, 2024 11:39 PM
> To: cp2k
> Subject: Re: [CP2K:19770] help: Full_kinetic not available for 
> semi-empirical methods
>
> Hi JH,
> thank you for the reply! I managed to get it working, however my SE 
> calculations and my DFT calculations takes about the same time for the same 
> structure. I was wondering how to fix this, perhaps maybe some sources that 
> would help? Because I was under the impression that SE is order of 
> magnitudes faster.
>
> Thank you so much once again!
> Stefani
> On Thursday, January 4, 2024 at 9:36:42 AM UTC Jürg Hutter wrote:
> Hi
>
> you need to choose another preconditioner for the OT method.
> See
> FORCE_EVAL/DFT/SCF/OT/PRECONDITIONER
> for options. I would suggest to use
> FULL_SINGLE_INVERSE
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Alexandria Setiono <stefani.a... at gmail.com>
> Sent: Wednesday, January 3, 2024 12:01 AM
> To: cp2k
> Subject: [CP2K:19693] help: Full_kinetic not available for semi-empirical 
> methods
>
> Dear CP2K community, I am a first year PhD Student new to CP2K. I am 
> trying to use the Semi Empirical methods to get MD trajectories, however, I 
> was returned with the following error:
> 'Full_kinetic not available for semi-empirical methods'
>
> I am wondering where I can find further informations about semi-empirical 
> methods on cp2k or a way to fix this error. Any help is welcomed! :)
> thank you so much in advance!
>
> Many thanks,
> Stefani
>
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